3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine

C9H8BrN3S — CID 79398738

IUPAC3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Br)cs2)c1
InChIInChI=1S/C9H8BrN3S/c10-8-5-14-9(13-8)12-7-3-1-2-6(11)4-7/h1-5H,11H2,(H,12,13)
InChIKeyNOXIUKUAUPLMHM-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.23
Rot. Bonds2

About 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine

3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine (PubChem CID 79398738) has the molecular formula C9H8BrN3S and a molecular weight of 270.16 g/mol. Its IUPAC name is 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
PubChem CID79398738
Molecular FormulaC9H8BrN3S
Molecular Weight270.16 g/mol
Exact Mass268.96
IUPAC Name3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Br)cs2)c1
InChIInChI=1S/C9H8BrN3S/c10-8-5-14-9(13-8)12-7-3-1-2-6(11)4-7/h1-5H,11H2,(H,12,13)
InChIKeyNOXIUKUAUPLMHM-UHFFFAOYSA-N
XLogP3.23
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine (CID 79398738) is 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine is Nc1cccc(Nc2nc(Br)cs2)c1.
What is the InChIKey of 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine?
The InChIKey is NOXIUKUAUPLMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S/c10-8-5-14-9(13-8)12-7-3-1-2-6(11)4-7/h1-5H,11H2,(H,12,13).
What are the key properties of 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine?
3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine has a molecular weight of 270.16 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 79398738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).